GENERAL INFO
| Title: | /radicals/bigbasis Ni1_Ph |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337228 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Jesus, Jover |
| Formula: | C32H53NiP2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | 1,4-Dioxane |
| Eps= 2.209900 | |
| Eps(inf)= 2.023222 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3443.29796679 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3443.2979668 | Eh |
Spin
S^2
S**2 before annihilation = 0.7619Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.5419 | -8.1133 | -0.6440 | 8.1569 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -227.9524 | -330.5573 | -240.0067 | -68.7950 | -5.6105 | -40.8287 |
Report data
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